methyl (E)-4-[[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]amino]but-2-enoate

C14H16N4O3 — CID 118667842

IUPACmethyl (E)-4-[[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1cc(-c2cccn2C)n[nH]1
InChIInChI=1S/C14H16N4O3/c1-18-8-4-5-12(18)10-9-11(17-16-10)14(20)15-7-3-6-13(19)21-2/h3-6,8-9H,7H2,1-2H3,(H,15,20)(H,16,17)/b6-3+
InChIKeyXMFGYFDPBVJFQX-ZZXKWVIFSA-N
MW288.31 g/mol
LogP0.87
Rot. Bonds5

About methyl (E)-4-[[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]amino]but-2-enoate

methyl (E)-4-[[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]amino]but-2-enoate (PubChem CID 118667842) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is methyl (E)-4-[[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]amino]but-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-[[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]amino]but-2-enoate
PubChem CID118667842
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Namemethyl (E)-4-[[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]amino]but-2-enoate
SMILESCOC(=O)/C=C/CNC(=O)c1cc(-c2cccn2C)n[nH]1
InChIInChI=1S/C14H16N4O3/c1-18-8-4-5-12(18)10-9-11(17-16-10)14(20)15-7-3-6-13(19)21-2/h3-6,8-9H,7H2,1-2H3,(H,15,20)(H,16,17)/b6-3+
InChIKeyXMFGYFDPBVJFQX-ZZXKWVIFSA-N
XLogP0.87
TPSA89.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethane;3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxylic acid
CID 143757787
N-[2-(1-methylimidazol-2-yl)sulfanylethyl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
CID 131949734
N-(3-benzylsulfanylpropyl)-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
CID 131935860
3-(1-methylpyrrol-2-yl)-N-[(Z)-(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5445406
3-(1-methylpyrrol-2-yl)-N-[(2,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 1128434
N-[3-(3,5-dimethyl-1,2,4-triazol-1-yl)propyl]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
CID 131943793
3-(1-methylpyrrol-2-yl)-N-[(Z)-(3,4,5-trimethoxyphenyl)methylideneamino]-1H-pyrazole-5-carboxamide
CID 5445405
N-[(E)-(3-hydroxyphenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
CID 5345858
N-(2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-ylmethyl)-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
CID 70757035
N-[(E)-(4-hydroxyphenyl)methylideneamino]-3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carboxamide
CID 135765594
3-(1-methylpyrrol-2-yl)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-1H-pyrazole-5-carboxamide
CID 118772767
3-(1-methylpyrrol-2-yl)-N-[(E)-thiophen-2-ylmethylideneamino]-1H-pyrazole-5-carboxamide
CID 5345439

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-[[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]amino]but-2-enoate?
The IUPAC name of methyl (E)-4-[[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]amino]but-2-enoate (CID 118667842) is methyl (E)-4-[[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]amino]but-2-enoate.
What is the SMILES notation for methyl (E)-4-[[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]amino]but-2-enoate?
The canonical SMILES for methyl (E)-4-[[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]amino]but-2-enoate is COC(=O)/C=C/CNC(=O)c1cc(-c2cccn2C)n[nH]1.
What is the InChIKey of methyl (E)-4-[[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]amino]but-2-enoate?
The InChIKey is XMFGYFDPBVJFQX-ZZXKWVIFSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-18-8-4-5-12(18)10-9-11(17-16-10)14(20)15-7-3-6-13(19)21-2/h3-6,8-9H,7H2,1-2H3,(H,15,20)(H,16,17)/b6-3+.
What are the key properties of methyl (E)-4-[[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]amino]but-2-enoate?
methyl (E)-4-[[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]amino]but-2-enoate has a molecular weight of 288.31 g/mol, XLogP of 0.87, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-[[3-(1-methylpyrrol-2-yl)-1H-pyrazole-5-carbonyl]amino]but-2-enoate is sourced from PubChem (CID 118667842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).